Visualization and manipulation of large data sets

For many cheminformatics approaches it is required to Look at data, understand multiple dimensions, see trends, discover outliers. Input data can come from descriptor software, from spectral information or mashed meta information. The manipulation of compound data benefits from a direct link to molecular viewers, especially for large datasets. Many commercial QSAR/QSPR software tools can handle molecular structures and allow the manupulation of associated multi-dimensional data.


  • MEV - a statistical tool from TIGR (multi experiment viewer)
  • IBM ManyEyes - Matured tool from IBM Alphaworks
  • SpotFire - probably the gold-standard for visualization and data analysis
  • CytoScape - open software for network analysis and handling


  • Information visualization - Chaomei Chen - [DOI]


  • KDNuggets - Large collection of commercial and free software